N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

C26H23N5O3S — CID 59662372

IUPACN-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2cnn3ccc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)nc23)c1
InChIInChI=1S/C26H23N5O3S/c1-18-6-12-23(13-7-18)35(32,33)30-21-10-8-20(9-11-21)28-25-14-15-31-26(29-25)24(17-27-31)19-4-3-5-22(16-19)34-2/h3-17,30H,1-2H3,(H,28,29)
InChIKeyWUPPSWIAAJSREW-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.26
Rot. Bonds7

About N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 59662372) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID59662372
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC NameN-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2cnn3ccc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)nc23)c1
InChIInChI=1S/C26H23N5O3S/c1-18-6-12-23(13-7-18)35(32,33)30-21-10-8-20(9-11-21)28-25-14-15-31-26(29-25)24(17-27-31)19-4-3-5-22(16-19)34-2/h3-17,30H,1-2H3,(H,28,29)
InChIKeyWUPPSWIAAJSREW-UHFFFAOYSA-N
XLogP5.26
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 59662372) is N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is COc1cccc(-c2cnn3ccc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)nc23)c1.
What is the InChIKey of N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is WUPPSWIAAJSREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-18-6-12-23(13-7-18)35(32,33)30-21-10-8-20(9-11-21)28-25-14-15-31-26(29-25)24(17-27-31)19-4-3-5-22(16-19)34-2/h3-17,30H,1-2H3,(H,28,29).
What are the key properties of N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 485.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 59662372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).